3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide

C29H55ClN6O2 — CID 155150733

IUPAC3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC(C)(O)C1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCCCC3)CCC(Cl)CN2)CC1
InChIInChI=1S/C29H55ClN6O2/c1-28(2,38)20-9-15-36(16-10-20)24-8-14-33-19-23(24)35-27(37)25(26(31)32)22-17-29(11-5-3-4-6-12-29)13-7-21(30)18-34-22/h20-26,33-34,38H,3-19,31-32H2,1-2H3,(H,35,37)
InChIKeyYEDZHYAMQWQDLW-UHFFFAOYSA-N
MW555.25 g/mol
LogP2.27
Rot. Bonds6

About 3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150733) has the molecular formula C29H55ClN6O2 and a molecular weight of 555.25 g/mol. Its IUPAC name is 3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150733
Molecular FormulaC29H55ClN6O2
Molecular Weight555.25 g/mol
Exact Mass554.41
IUPAC Name3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC(C)(O)C1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCCCC3)CCC(Cl)CN2)CC1
InChIInChI=1S/C29H55ClN6O2/c1-28(2,38)20-9-15-36(16-10-20)24-8-14-33-19-23(24)35-27(37)25(26(31)32)22-17-29(11-5-3-4-6-12-29)13-7-21(30)18-34-22/h20-26,33-34,38H,3-19,31-32H2,1-2H3,(H,35,37)
InChIKeyYEDZHYAMQWQDLW-UHFFFAOYSA-N
XLogP2.27
TPSA128.67 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.25
LogP ≤ 52.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150733) is 3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide is CC(C)(O)C1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC3(CCCCCC3)CCC(Cl)CN2)CC1.
What is the InChIKey of 3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is YEDZHYAMQWQDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55ClN6O2/c1-28(2,38)20-9-15-36(16-10-20)24-8-14-33-19-23(24)35-27(37)25(26(31)32)22-17-29(11-5-3-4-6-12-29)13-7-21(30)18-34-22/h20-26,33-34,38H,3-19,31-32H2,1-2H3,(H,35,37).
What are the key properties of 3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 555.25 g/mol, XLogP of 2.27, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(12-chloro-10-azaspiro[6.7]tetradecan-9-yl)-N-[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).