3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide

C27H50ClN7O — CID 123740671

IUPAC3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN(C2CC2)CC1)C1CC2(CCCC2)CCCC(Cl)CN1
InChIInChI=1S/C27H50ClN7O/c28-19-4-3-10-27(8-1-2-9-27)16-21(32-17-19)24(25(29)30)26(36)33-22-18-31-11-7-23(22)35-14-12-34(13-15-35)20-5-6-20/h19-25,31-32H,1-18,29-30H2,(H,33,36)
InChIKeyZZEYCMWRVOVKPM-UHFFFAOYSA-N
MW524.20 g/mol
LogP1.17
Rot. Bonds6

About 3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide (PubChem CID 123740671) has the molecular formula C27H50ClN7O and a molecular weight of 524.20 g/mol. Its IUPAC name is 3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide
PubChem CID123740671
Molecular FormulaC27H50ClN7O
Molecular Weight524.20 g/mol
Exact Mass523.38
IUPAC Name3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN(C2CC2)CC1)C1CC2(CCCC2)CCCC(Cl)CN1
InChIInChI=1S/C27H50ClN7O/c28-19-4-3-10-27(8-1-2-9-27)16-21(32-17-19)24(25(29)30)26(36)33-22-18-31-11-7-23(22)35-14-12-34(13-15-35)20-5-6-20/h19-25,31-32H,1-18,29-30H2,(H,33,36)
InChIKeyZZEYCMWRVOVKPM-UHFFFAOYSA-N
XLogP1.17
TPSA111.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.20
LogP ≤ 51.17
H-Bond Donors ≤ 55
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-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide (CID 123740671) is 3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCN(C2CC2)CC1)C1CC2(CCCC2)CCCC(Cl)CN1.
What is the InChIKey of 3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is ZZEYCMWRVOVKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50ClN7O/c28-19-4-3-10-27(8-1-2-9-27)16-21(32-17-19)24(25(29)30)26(36)33-22-18-31-11-7-23(22)35-14-12-34(13-15-35)20-5-6-20/h19-25,31-32H,1-18,29-30H2,(H,33,36).
What are the key properties of 3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 524.20 g/mol, XLogP of 1.17, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(10-chloro-8-azaspiro[4.8]tridecan-7-yl)-N-[4-(4-cyclopropylpiperazin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123740671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).