tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide

C63H110ClN15O14 — CID 162003975

IUPACtert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)CCCCCCCn2ccnc2[N+](=O)[O-])CC1.CC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(C)=O)CC1.O=C(CCl)NCCCCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C32H55N7O7.C20H38N4O4.C11H17ClN4O3/c1-27(40)23-34-15-16-35(24-28(2)41)18-21-37(26-30(43)46-32(3,4)5)22-20-36(19-17-34)25-29(42)11-9-7-6-8-10-13-38-14-12-33-31(38)39(44)45;1-17(25)14-22-8-6-21-7-9-23(16-19(27)28-20(3,4)5)11-13-24(12-10-22)15-18(2)26;12-9-10(17)13-5-3-1-2-4-7-15-8-6-14-11(15)16(18)19/h12,14H,6-11,13,15-26H2,1-5H3;21H,6-16H2,1-5H3;6,8H,1-5,7,9H2,(H,13,17)
InChIKeyYSOVTWNKWJVWRS-UHFFFAOYSA-N
MW1337.12 g/mol
LogP4.16
Rot. Bonds32

About tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide

tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide (PubChem CID 162003975) has the molecular formula C63H110ClN15O14 and a molecular weight of 1337.12 g/mol. Its IUPAC name is tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide.

Molecular Properties

Compound Nametert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide
PubChem CID162003975
Molecular FormulaC63H110ClN15O14
Molecular Weight1337.12 g/mol
Exact Mass1335.80
IUPAC Nametert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)CCCCCCCn2ccnc2[N+](=O)[O-])CC1.CC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(C)=O)CC1.O=C(CCl)NCCCCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C32H55N7O7.C20H38N4O4.C11H17ClN4O3/c1-27(40)23-34-15-16-35(24-28(2)41)18-21-37(26-30(43)46-32(3,4)5)22-20-36(19-17-34)25-29(42)11-9-7-6-8-10-13-38-14-12-33-31(38)39(44)45;1-17(25)14-22-8-6-21-7-9-23(16-19(27)28-20(3,4)5)11-13-24(12-10-22)15-18(2)26;12-9-10(17)13-5-3-1-2-4-7-15-8-6-14-11(15)16(18)19/h12,14H,6-11,13,15-26H2,1-5H3;21H,6-16H2,1-5H3;6,8H,1-5,7,9H2,(H,13,17)
InChIKeyYSOVTWNKWJVWRS-UHFFFAOYSA-N
XLogP4.16
TPSA323.68 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.12
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide?
The IUPAC name of tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide (CID 162003975) is tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide.
What is the SMILES notation for tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide?
The canonical SMILES for tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide is CC(=O)CN1CCN(CC(C)=O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)CCCCCCCn2ccnc2[N+](=O)[O-])CC1.CC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(C)=O)CC1.O=C(CCl)NCCCCCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide?
The InChIKey is YSOVTWNKWJVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N7O7.C20H38N4O4.C11H17ClN4O3/c1-27(40)23-34-15-16-35(24-28(2)41)18-21-37(26-30(43)46-32(3,4)5)22-20-36(19-17-34)25-29(42)11-9-7-6-8-10-13-38-14-12-33-31(38)39(44)45;1-17(25)14-22-8-6-21-7-9-23(16-19(27)28-20(3,4)5)11-13-24(12-10-22)15-18(2)26;12-9-10(17)13-5-3-1-2-4-7-15-8-6-14-11(15)16(18)19/h12,14H,6-11,13,15-26H2,1-5H3;21H,6-16H2,1-5H3;6,8H,1-5,7,9H2,(H,13,17).
What are the key properties of tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide?
tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide has a molecular weight of 1337.12 g/mol, XLogP of 4.16, 32 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[9-(2-nitroimidazol-1-yl)-2-oxononyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;2-chloro-N-[6-(2-nitroimidazol-1-yl)hexyl]acetamide is sourced from PubChem (CID 162003975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).