N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide

C27H28ClN8O2P — CID 143884854

IUPACN-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide
SMILES[H]/N=C/C=C(\P)C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)C1
InChIInChI=1S/C27H28ClN8O2P/c28-21-14-31-27-33-20-9-16(12-30-13-20)1-2-18-11-19(32-25(21)35-27)3-4-22(18)34-24(37)10-17-6-8-36(15-17)26(38)23(39)5-7-29/h3-5,7,9,11-14,17,29H,1-2,6,8,10,15,39H2,(H,34,37)(H2,31,32,33,35)/b23-5-,29-7+
InChIKeyGMMGSGATRQKJSH-PVSHTDCPSA-N
MW563.00 g/mol
LogP4.70
Rot. Bonds5

About N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide

N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide (PubChem CID 143884854) has the molecular formula C27H28ClN8O2P and a molecular weight of 563.00 g/mol. Its IUPAC name is N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide
PubChem CID143884854
Molecular FormulaC27H28ClN8O2P
Molecular Weight563.00 g/mol
Exact Mass562.18
IUPAC NameN-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide
SMILES[H]/N=C/C=C(\P)C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)C1
InChIInChI=1S/C27H28ClN8O2P/c28-21-14-31-27-33-20-9-16(12-30-13-20)1-2-18-11-19(32-25(21)35-27)3-4-22(18)34-24(37)10-17-6-8-36(15-17)26(38)23(39)5-7-29/h3-5,7,9,11-14,17,29H,1-2,6,8,10,15,39H2,(H,34,37)(H2,31,32,33,35)/b23-5-,29-7+
InChIKeyGMMGSGATRQKJSH-PVSHTDCPSA-N
XLogP4.70
TPSA135.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.00
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide (CID 143884854) is N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide is [H]/N=C/C=C(\P)C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)C1.
What is the InChIKey of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide?
The InChIKey is GMMGSGATRQKJSH-PVSHTDCPSA-N. The full InChI is InChI=1S/C27H28ClN8O2P/c28-21-14-31-27-33-20-9-16(12-30-13-20)1-2-18-11-19(32-25(21)35-27)3-4-22(18)34-24(37)10-17-6-8-36(15-17)26(38)23(39)5-7-29/h3-5,7,9,11-14,17,29H,1-2,6,8,10,15,39H2,(H,34,37)(H2,31,32,33,35)/b23-5-,29-7+.
What are the key properties of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide?
N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide has a molecular weight of 563.00 g/mol, XLogP of 4.70, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-[1-[(Z)-4-imino-2-phosphanylbut-2-enoyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 143884854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).